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51437-32-2 molecular structure
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5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 75311
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
[nH]1c(nc2cc(c(cc12)OC)OC)C
Canonical SMILES:
COc1cc2[nH]c(nc2cc1OC)C
InChI:
InChI=1S/C10H12N2O2/c1-6-11-7-4-9(13-2)10(14-3)5-8(7)12-6/h4-5H,1-3H3,(H,11,12)
InChIKey:
UZXACZRAUVKJFI-UHFFFAOYSA-N

Cite this record

CBID:75311 http://www.chembase.cn/molecule-75311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole
Synonyms
2-Methyl-5,6-dimethoxybenzimidazole
CAS Number
51437-32-2
MDL Number
MFCD00460072
PubChem SID
162040229
PubChem CID
767955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11209 external link Add to cart Please log in.
Data Source Data ID
PubChem 767955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.015725  H Acceptors
H Donor LogD (pH = 5.5) -0.16021861 
LogD (pH = 7.4) 0.8896111  Log P 1.0672262 
Molar Refractivity 52.3356 cm3 Polarizability 21.436277 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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